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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Weak decays in superheavy nuclei

Superheavy nuclei represent the extreme atoms and nuclides known at the limit of mass and charge. The observed superheavy nuclei are all proton-rich; they decay primarily by emitting 𝛼 particles and by fission with a possible small electron capture (EC) branch. Here, due to the huge atomic numbers and associated relativistic effects, EC decays of superheavy systems are expected to differ from what is known in lighter nuclei. In this letter, using the quantified relativistic nuclear density functional theory and the quasiparticle random-phase approximation with the interaction optimized to experimental EC/𝛽 ± -decay half-lives, and Gamow-Teller resonance energies, we study the EC/𝛽 ± -decays in 𝑍=101–118 nuclei. Both allowed (1 + ) and first-forbidden (0 − ,1 − and 2 − ) transitions are considered. We show that the first-forbidden 1 − transitions dominate the decay rates in almost all studied nuclei. For proton-rich nuclei, EC dominates over 𝛽 + decay. Based on calculations with two relativistic energy density functionals, we identify 45 candidate nuclei in which a competition between weak decays and 𝛼 decay and spontaneous fission is expected.

A ≥ 220↗
DOE OSTI2021

Fission Fragment Intrinsic Spins and Their Correlations

The intrinsic spins and their correlations are the least understood characteristics of fission fragments from both theoretical and experimental points of view. In many nuclear reactions, the emerging fragments are typically excited and acquire an intrinsic excitation energy and an intrinsic spin depending on the type of the reactions and interaction mechanism. Both the intrinsic excitation energies and the fragments’ intrinsic spins and parities are controlled by the interaction mechanism and conservations laws, which lead to their correlations and determines the character of their deexcitation mechanism. We outline here a framework for the theoretical extraction of the intrinsic spin distributions of the fragments and their correlations within the fully microscopic real-time density-functional theory formalism and illustrate it on the example of induced fission of 236 U and 240 Pu, using two nuclear energy density functionals. Here, these fission fragment intrinsic spin distributions display new qualitative features previously not discussed in literature. Within this fully microscopic framework, we extract for the first time the intrinsic spin distributions of fission fragments of 236 U and 240 Pu as well as the correlations of their intrinsic spins, which have been debated in literature for more than six decades with no definite conclusions so far.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Extraction of neutron-capture cross sections on 92 Zr using the charge-exchange Oslo method

The 93 Nb (𝑡, 3 He ) reaction at 115 MeV/nucleon was studied to demonstrate that nuclear level densities and 𝛾-ray strength functions can be extracted from charge-exchange reactions at intermediate energies using the Oslo technique. The matrix of excitation energy in 93 Zr, reconstructed from the (𝑡, 3 He ) reaction, versus the energy of 𝛾 rays emitted by the excited 93 Zr nuclei, was obtained in an experiment with the S800 Spectrograph operated in coincidence with the GRETINA 𝛾 -ray detector. The extracted level density and 𝛾 -ray strength function obtained by applying the Oslo method to this matrix were used to estimate the 92 Zr⁢(𝑛,𝛾) ⁢93 Zr cross section by combining the new results with other experimental data and theoretical calculations for 𝐸⁢1 and 𝑀⁢1 strength functions at higher energies. Good agreement with direct measurements of the 92 Zr⁢(𝑛,𝛾)⁢ 93 Zr cross section was found. The contribution from the upbend in the extracted 𝛾-ray strength function was important to achieve the consistency, as the neutron-capture cross section without this contribution is significantly below the direct measurements otherwise. Since charge-exchange reactions at intermediate energies have long been used for extracting Gamow-Teller strengths, the successful demonstration of the charge-exchange Oslo method enables experiments in which (𝑛,𝛾) cross sections and Gamow-Teller strengths can be measured simultaneously, which is of benefit for astrophysical studies.

90 ≤ A ≤ 149↗
DOE OSTI2023

Statistical (n,$$\gamma $$) cross section model comparison for short-lived nuclei

Abstract Neutron-capture cross sections of neutron-rich nuclei are calculated using a Hauser–Feshbach model when direct experimental cross sections cannot be obtained. A number of codes to perform these calculations exist, and each makes different assumptions about the underlying nuclear physics. We investigated the systematic uncertainty associated with the choice of Hauser-Feshbach code used to calculate the neutron-capture cross section of a short-lived nucleus. The neutron-capture cross section for $$^{73}\hbox {Zn}$$ 73 Zn (n, $$\gamma $$ γ ) $$^{74}\hbox {Zn}$$ 74 Zn was calculated using three Hauser-Feshbach statistical model codes: TALYS, CoH, and EMPIRE. The calculation was first performed without any changes to the default settings in each code. Then an experimentally obtained nuclear level density (NLD) and $$\gamma $$ γ -ray strength function ( $$\gamma \hbox {SF}$$ γ SF ) were included. Finally, the nuclear structure information was made consistent across the codes. The neutron-capture cross sections obtained from the three codes are in good agreement after including the experimentally obtained NLD and $$\gamma \hbox {SF}$$ γ SF , accounting for differences in the underlying nuclear reaction models, and enforcing consistent approximations for unknown nuclear data. It is possible to use consistent inputs and nuclear physics to reduce the differences in the calculated neutron-capture cross section from different Hauser-Feshbach codes. However, ensuring the treatment of the input of experimental data and other nuclear physics are similar across multiple codes requires a careful investigation. For this reason, more complete documentation of the inputs and physics chosen is important.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Introduction to an MCGIDI Mini-App and Performance Comparisons with XSBench

In high-performance Monte Carlo (MC) radiation transport codes, cross section lookups often account for the majority of computational expens. In response to this observation, a number of nuclear data mini-apps have been developed to profile and optimize the lookup process. A review of these mini-apps can be found in Ref. In contrast to a fully fledged MC code, nuclear data mini-apps do not feature particle tracking; instead, the cross section lookup process is considered in isolation, a simplification that allows for easier implementation and evaluation of various lookup schemes and techniques. GIDI+, as described on its public repository1, is ...a collection of C++ libraries for accessing evaluated and processed nuclear data stored in the Generalized Nuclear Database Structure (GNDS). In addition to reading GNDS files, GIDI+ has functions to sum and collapse multi-group data as needed by deterministic transport codes, and to sample GNDS data as needed by Monte Carlo transport codes. Certain modes of Mercury, a LLNL-developed MC radiation transport code, utilize GIDI+ for cross section lookups. Specifically, Mercury uses the MCGIDI library contained within GIDI+ to perform lookups on GPUs. A mini-app exercising MCGIDI’s cross section lookup capabilities would prove useful for optimization, which in turn could improve the performance of client codes such as Mercury. Such a mini-app could also be used to assess the performance of MCGIDI compared to other nuclear data mini-apps. In this document, we introduce a nuclear data mini-app built with the MCGIDI library. The MCGIDI mini-app (MCGIDI-MA) was developed to closely resemble the methodology present in XSBench, a nuclear data mini-app developed at Argonne National Laboratory. The remainder of this section provides an overview on XSBench. Section 2 describes MCGIDI-MA and its usage. Section 3 contains performance results of MCGIDI-MA on LLNL’s Lassen and Quartz compute platforms, as well as comparisons to XSBench performance where appropriate. In Section 4, we present a summary of our findings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

From noise to information: The transfer function formalism for uncertainty quantification in reconstructing the nuclear density

The neutron distribution of neutron-rich nuclei provides critical information on the structure of finite nuclei and neutron stars. Parity violating experiments—such as PREX and CREX—provide a clean and largely model-independent determination of neutron densities. Such experiments, however, are challenging and expensive, which is why sound statistical arguments are required to maximize the information gained. We introduce a new framework, the “transfer function formalism,” aimed at uncertainty quantification, model selection, and experimental design in the context of neutron densities. The transfer functions (TFs) are built analytically by expressing the linear response of the objective function (e.g., χ2) to small perturbations of the data. Using the TF formalism, we are able to analyze the expected overall uncertainty—quantified in terms of bias and variance—of the mean square radius and interior density of 48 Ca and 208 Pb. Using relativistic mean field models as a proxy for the weak-charge density—and assuming that a total of five measurements could be performed on the weak form factor of 48 Ca and 208 Pb—we identify the optimal models and experimental locations that minimize the uncertainty in the extraction of the radius and interior density. We also explore the use of the TF formalism to understand the influence of prior distributions for the model parameters, as well as the optimization of model hyperparameters not constrained by the data. Here,we establish how the choice of experimental locations and the model that is used can have a significant impact on the final uncertainties of the extracted quantities of interest. For challenging experiments such as CREX and PREX, a proper quantification of such uncertainties is critical. We have demonstrated how the TF formalism provides several advantages for this type of analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Global properties of nuclei at finite-temperature within the covariant energy density functional theory

In stellar environments nuclei appear at finite temperatures, becoming extremely hot in core-collapse supernovae and neutron-star mergers. However, due to theoretical and computational complexity, most model calculations of nuclear properties are performed at zero temperature, while those existing at finite temperatures are limited only to selected regions of the nuclide chart. In this study we perform the global calculation of nuclear properties for even-even 8 ≤ Z ≤ 104 nuclei at temperatures in range 0 ≤ T ≤ 2 MeV. Calculations are based on the finite-temperature relativistic Hartree-Bogoliubov model supplemented by the Bonche-Levit-Vautherin vapor subtraction procedure. We find that near the neutron-drip line the continuum states have significant contribution already at moderate temperature T ≈ 1 MeV, thus emphasizing the necessity of the vapor subtraction procedure. Results include neutron emission lifetimes, quadrupole deformations, neutron-skin thickness, proton and neutron pairing gaps, entropy and excitation energy. Up to the temperature T ≈ 1 MeV, the nuclear landscape is influenced only moderately by the finite-temperature effects, mainly by reducing the pairing correlations. Here, as the temperature increases further, the effects on nuclear structures become pronounced, reducing both the deformations and the shell effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Nuclear Computational Low Energy Initiative (NUCLEI)

The NUCLEI project, as defined by the scope of work, developed, implemented and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program emphasized areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS and FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrinoless double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Interplays of electron and nuclear motions along CO dissociation trajectory in myoglobin revealed by ultrafast X-rays and quantum dynamics calculations

Significance In this multidisciplinary study, we investigated local and global structural responses upon carbon monoxide (CO) dissociation from the heme iron(II) in myoglobin in solution using ultrafast X-ray absorption and scattering. CO dissociation was optically triggered and pulsed X-rays probed structural and electronic changes as a function of time, revealing an iron(II) spin state transition and nuclear motions propagating from the active site throughout the entire protein. Quantum mechanical computational results were used to assign the iron K-edge absorption features, and to map out electronic and nuclear trajectories during Fe–CO bond elongation and heme macrocycle doming. The study has important implications for heme–protein function and the interaction of small molecule substrates with the metal active centers in enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Complete Initial Evaluation of Novel Complexants for Tc Holdback for Simplified Single Cycle Separations.

Management of technetium at the back end of nuclear fuel cycle is complicated by its unique physico-chemical character, but must be addressed to due to the environmental, storage and reprocessing challenges of this fission product. In a single-cycle scenario, the recovery and purification of uranium is particularly challenging due to the tendency of a pertechnetate anion to follow uranyl cation. This report summarizes initial studies directed towards finding the solution for technetium management. Two options for controlling technetium’s chemistry in solvent extraction scenarios were studied. Molecular recognition of pertechnetate by aqueous complexants based on guanidinium moieties was compared to redox manipulation of technetium using dihydrazide reagents. Solvent extraction, potentiometric and nuclear magnetic resonance spectroscopy studies were performed. The influence of guanidinium reagents on the liquid-liquid partitioning of technetium is less pronounced, relative to dihydrazides. Strong impact exerted by dihydrazides originates from the technetium-catalyzed decomposition of such compounds which reduces technetium to a tetravalent, non-extractable state. Although this route of technetium management is very effective the destruction of dihydrazides is undesirable. Guanidinium complexants show a more tempered influence on technetium. The effect on the liquid-liquid partitioning of pertechnetate is evident and likely guided by anion recognition due to ion-pair and hydrogen bond formation. Guanidiniums are stable in presence of technetium as evidenced by nuclear magnetic resonance studies. The steady state chemistry of guanidiniums identify this class of aqueous complexants as solid candidates for structure-function pertechnetate recognition studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Hyperheavy spherical and toroidal nuclei: The role of shell structure

The properties of toroidal hyperheavy even-even nuclei and the role of toroidal shell structure are extensively studied within covariant density functional theory. The general trends in the evolution of toroidal shapes in the Z ≈ 130–180 region of the nuclear chart are established for the first time. These nuclei are stable with respect to breathing deformations. The most compact fat toroidal nuclei are located in the Z ≈ 136, N ≈ 206 region of the nuclear chart, but thin toroidal nuclei become dominant with increasing proton number and toward proton and neutron drip lines. The roles of toroidal shell structure, its regularity, supershell structure, and shell gaps as well as the role of different groups of the pairs of the orbitals in its formation are investigated in detail. The lowest in energy solutions at axial symmetry are characterized either by large shell gaps or low density of the single-particle states in the vicinity of the Fermi level in at least one of the subsystems (proton or neutron). Related quantum shell effects are expected to act against the instabilities in breathing and sausage deformations for these subsystems. The investigation with a large set of covariant energy density functionals reveals that substantial proton Z = 154 and 186 and neutron N = 228, 308, and 406 spherical shell gaps exist in all functionals. The nuclei in the vicinity of the combination of these particle numbers form the islands of stability of spherical hyperheavy nuclei. Furthermore, the study suggests that the N = 210 toroidal shell gap plays a substantial role in the stabilization of fat toroidal nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Gibbs free energy of reactions involving SiC, Si3N4, H2, and H2O as a function of temperature and pressure

Silicon carbide and silicon nitride are considered for application as structural materials and coating in advanced propulsion systems including nuclear thermal. Three-dimensional Gibbs free energy were constructed for reactions involving these materials in H2 and H2/H2O. Free energy plots are functions of temperature and pressure. Calculations used the definition of Gibbs free energy where the spontaneity of reactions is calculated as a function of temperature and pressure. Silicon carbide decomposes to Si and CH4 in pure H2 and forms a SiO2 scale in a wet atmosphere. Silicon nitride remains stable under all conditions. There was no apparent difference in reaction thermodynamics between ideal and Van der Waals treatment of gaseous species.

Isham, M. A.↗
DOE OSTI2020

Electronic structure and optical properties of quantum crystals from first principles calculations in the Born–Oppenheimer approximation

In this work, we develop a formalism to accurately account for the renormalization of the electronic structure due to quantum and thermal nuclear motions within the Born–Oppenheimer approximation. We focus on the fundamental energy gap obtained from electronic addition and removal energies from quantum Monte Carlo calculations in either the canonical or grand-canonical ensembles. The formalism applies as well to effective single electron theories such as those based on density functional theory. We show that the electronic (Bloch) crystal momentum can be restored by marginalizing the total electron–ion wave function with respect to the nuclear equilibrium distribution, and we describe an explicit procedure to establish the band structure of electronic excitations for quantum crystals within the Born–Oppenheimer approximation. Based on the Kubo–Greenwood equation, we discuss the effects of nuclear motion on optical conductivity. Our methodology applies to the low temperature regime where nuclear motion is quantized and, in general, differs from the semi-classical approximation. We apply our method to study the electronic structure of C2/c-24 crystalline hydrogen at 200 K and 250 GPa and discuss the optical absorption profile of hydrogen crystals at 200 K and carbon diamond at 297 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Phase transitions and potential ferroelectricity in noncentrosymmetric KNaNbOF 5

Increasing the number of known ferroelectrics requires expanding the chemical design space and mechanisms producing ferroelectricity. To that end, we examine the displacive, noncentrosymmetric-to-centrosymmetric phase transition in the oxyfluoride KNaNbOF 5 using ab initio calculations and Landau theory. Here we predict an intermediate Pnma phase occurs in the transition from the known low- and high-temperature phases, Pna2 1 and Cmcm, respectively, which we subsequently confirm using high-resolution and in situ 19 F magic-angle spinning nuclear magnetic resonance. Using the intermediate structure, we then calculate the monodomain polarization switching barrier in KNaNbOF 5 to be ~ 93 meV per formula unit, comparable to existing ferroelectrics. The reversal of the polarization is due to uncompensated antipolar displacements of oxygen and fluorine and does not require oxygen and fluorine site exchange as in other nonswitchable heteroanionic materials, which makes KNaNbOF 5 a viable oxyfluoride for a switchable electric polarization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ToF-SIMS in material research: A view from nanoscale hydrogen detection

Hydrogen in materials has attracted tremendous interest as its incorporation leads to significant alterations in nanoscale structure, composition, and chemistry, impacting functional properties. It has also been integral to nuclear fusion reactors and is considered a future clean energy source. However, nanoscale characterization and manipulation of hydrogen in materials are challenging as only a selected few analytical techniques can readily detect hydrogen, among which time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a unique and powerful one due to its excellent detection limit along with decent depth and lateral resolutions. Here, in this review, we discuss, using selected examples, how to detect and quantify hydrogen in materials by ToF-SIMS and its impact on revealing the hydrogenation/protonation-induced novel functional states in different classes of materials. In addition, we present our protocols on sample preparation and experimental conditions optimization, allowing us to achieve the best possible results. Finally, we highlight future research directions that can lead to the discovery of novel functional states and ultimately provide a deeper understanding of scientific questions in materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2020

General Protocol for the Accurate Prediction of Molecular 13 C/ 1 H NMR Chemical Shifts via Machine Learning Augmented DFT

An accurate prediction of NMR chemical shifts at affordable computational cost is very important for different types of structural assignments in experimental studies. Density functional theory (DFT) and gauge-including atomic orbital (GIAO) are two of the most popular computational methods for NMR calculation, yet they often fail to resolve ambiguities in structural assignments. In this work, we present a new method that uses machine learning (ML) techniques (DFT + ML) that significantly increases the accuracy of 13 C/ 1 H NMR chemical shift prediction for a variety of organic molecules. The input of the generalizable DFT + ML model contains two critical parts: one is a vector providing insights into chemical environments, which can be evaluated without knowing the exact geometry of the molecule; the other one is the DFT-calculated isotropic shielding constant. The DFT + ML model was trained with a data set containing 476 13 C and 270 1 H experimental chemical shifts. For the DFT methods used here, the root mean square deviations (RMSDs) for the errors between predicted and experimental 13 C/ 1 H chemical shifts can be as small as 2.10/0.18 ppm, which is much lower than those from simple DFT (5.54/0.25 ppm), or DFT + linear regression (LR) (4.77/0.23 ppm) approaches. It also has a smaller maximum absolute error than two previously proposed NMR-predicting ML models. The robustness of the DFT + ML model is tested on two classes of organic molecules (TIC10 and hyacinthacines), where the correct isomers were unambiguously assigned to the experimental ones. Overall, the DFT + ML model shows promise for structural assignments in a variety of systems, including stereoisomers, that are often challenging to determine experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Rotational excitations in rare-earth nuclei: A comparative study within three cranking models with different mean fields and treatments of pairing correlations

High-spin rotational bands in rare-earth Er (Z = 68), Tm (Z = 69), and Yb (Z = 70) isotopes are investigated by three different nuclear models. These are (i) the cranked relativistic Hartree-Bogoliubov (CRHB) approach with approximate particle number projection by means of the Lipkin-Nogami (LN) method, (ii) the cranking covariant density functional theory (CDFT) with pairing correlations treated by a shell-model-like approach (SLAP) or the so-called particle-number conserving (PNC) method, and (iii) cranked shell model (CSM) based on the Nilsson potential with pairing correlations treated by the PNC method. A detailed comparison between these three models in the description of the ground-state rotational bands of even-even Er and Yb isotopes is performed. The similarities and differences between these models in the description of the moments of inertia, the features of band crossings, and equilibrium deformations and pairing energies of the even-even nuclei under study are discussed. These quantities are considered as a function of rotational frequency and proton and neutron numbers. The changes in the properties of the first band crossings with increasing neutron number in this mass region are investigated. On average, a comparable accuracy of the description of available experimental data is achieved in these models. However, the differences between model predictions become larger above the first band crossings. Because of the time-consuming nature of numerical calculations in the CDFT-based models, a systematic study of the rotational properties of both ground-state and excited-state bands in odd-mass Tm nuclei is carried out only by the PNC-SCM. With few exceptions, the rotational properties of experimental 1-quasiparticle and 3-quasiparticle bands in 165,167,169,171 Tm are reproduced reasonably well. As a result, the appearance of backbendings or upbendings in these nuclei is well understood from the analysis of the variations of the occupation probabilities of the single-particle states and their contributions to total angular momentum alignment with rotational frequency.

150 ≤ A ≤ 189↗